ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate

C7H9ClN2O3 — CID 155629698

IUPACethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate
SMILESCCOC(=O)c1cn(C)[n+]([O-])c1Cl
InChIInChI=1S/C7H9ClN2O3/c1-3-13-7(11)5-4-9(2)10(12)6(5)8/h4H,3H2,1-2H3
InChIKeyZZGCRICSMRJCIX-UHFFFAOYSA-N
MW204.61 g/mol
LogP0.49
Rot. Bonds2

About ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate

ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate (PubChem CID 155629698) has the molecular formula C7H9ClN2O3 and a molecular weight of 204.61 g/mol. Its IUPAC name is ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate
PubChem CID155629698
Molecular FormulaC7H9ClN2O3
Molecular Weight204.61 g/mol
Exact Mass204.03
IUPAC Nameethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate
SMILESCCOC(=O)c1cn(C)[n+]([O-])c1Cl
InChIInChI=1S/C7H9ClN2O3/c1-3-13-7(11)5-4-9(2)10(12)6(5)8/h4H,3H2,1-2H3
InChIKeyZZGCRICSMRJCIX-UHFFFAOYSA-N
XLogP0.49
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-amino-1-methylpyrrole-3,4-dicarboxylate
CID 578820
ethyl 5-chloro-2-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 68864703
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate
CID 11252660
ethyl 5-chloro-2-methylpyrazolo[4,3-b]pyridine-7-carboxylate
CID 169206457
ethyl 2-bromo-5-methyl-1-oxidopyridin-1-ium-3-carboxylate
CID 54119857
ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate
CID 134122594
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate?
The IUPAC name of ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate (CID 155629698) is ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate.
What is the SMILES notation for ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate?
The canonical SMILES for ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate is CCOC(=O)c1cn(C)[n+]([O-])c1Cl.
What is the InChIKey of ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate?
The InChIKey is ZZGCRICSMRJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c1-3-13-7(11)5-4-9(2)10(12)6(5)8/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate?
ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate has a molecular weight of 204.61 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate is sourced from PubChem (CID 155629698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).